(E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

C32H32ClN7O4 — CID 155755985

About (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one

(E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (PubChem CID 155755985) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
• PubChem CID: 155755985
• Molecular Formula: C32H32ClN7O4
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.22
• IUPAC Name: (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
• SMILES: CC(=O)N1CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c32)CC1
• InChI: InChI=1S/C32H32ClN7O4/c1-22(41)39-15-13-38(14-16-39)12-4-6-29(42)40-17-18-43-31-27(40)9-8-26-30(31)32(36-21-35-26)37-23-7-10-28(25(33)19-23)44-20-24-5-2-3-11-34-24/h2-11,19,21H,12-18,20H2,1H3,(H,35,36,37)/b6-4+
• InChIKey: IOHBEWFNKFPHRP-GQCTYLIASA-N
• XLogP: 4.45
• TPSA: 113.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one (CID 155755985) is (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is CC(=O)N1CCN(C/C=C/C(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c32)CC1.

What is the InChIKey of (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?

The InChIKey is IOHBEWFNKFPHRP-GQCTYLIASA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-22(41)39-15-13-38(14-16-39)12-4-6-29(42)40-17-18-43-31-27(40)9-8-26-30(31)32(36-21-35-26)37-23-7-10-28(25(33)19-23)44-20-24-5-2-3-11-34-24/h2-11,19,21H,12-18,20H2,1H3,(H,35,36,37)/b6-4+.

What are the key properties of (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one?

(E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one has a molecular weight of 614.11 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(4-acetylpiperazin-1-yl)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one is sourced from PubChem (CID 155755985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).